On the Nature of the Bonding in Coinage Metal Halides

This article analyzes the nature of the chemical bond in coinage metal halides using high-level ab initio Valence Bond (VB) theory. It is shown that these bonds display a large Charge-Shift Bonding character, which is traced back to the large Pauli pressure arising from the interaction between the bond pair with the filled semicore d shell of the metal. The gold-halide bonds turn out to be pure Charge-Shift Bonds (CSBs), while the copper halides are polar-covalent bonds and silver halides borderline cases. Among the different halogens, the largest CSB character is found for fluorine, which experiences the largest Pauli pressure from its σ lone pair. Additionally, all these bonds display a secondary but non-negligible π bonding character, which is also quantified in the VB calculations.

Density Functional Theory Study of B, N, and Si Doped Penta-Graphene as the Potential Gas Sensors for NH3 Detection

Designing a high-performance gas sensor to efficiently detect the hazardous NH3 molecule is beneficial to air monitoring and pollution control. In this work, the first-principles calculations were employed to investigate the adsorption structures, electronic characteristics, and gas sensing properties of the pristine and B-, N-, P-, Al-, and Si-doped penta-graphene (PG) toward the NH3, H2S, and SO2 molecules. The results indicate that the pristine PG is insensitive to those toxic gases due to the weak adsorption strength and long adsorption distance. Nevertheless, the doping of B, N, Al, and Si (B and Al) results in the transition of NH3 (H2S and SO2) adsorption from physisorption to chemisorption, which is primarily ascribed to the large charge transfer and strong orbital hybridizations between gas molecules and doping atoms. In addition, NH3 adsorption leads to the remarkable variation of electrical conductivity for the B-, N-, and Si-doped PG, and the adsorption strength of NH3 on the B-, N-, and Si-doped PG is larger than that of H2S and SO2. Moreover, the chemically adsorbed NH3 molecule on the N-, B-, and Si-doped PG can be effectively desorbed by injecting electrons into the systems. Those results shed light on the potential application of PG-based nanosheets as reusable gas sensors for NH3 detection.

Boundary conformal field theory at large charge

We study operators with large internal charge in boundary conformal field theories (BCFTs) with internal symmetries. Using the state-operator correspondence and the existence of a macroscopic limit, we find a non-trivial relation between the scaling dimension of the lowest dimensional CFT and BCFT charged operators to leading order in the charge. We also construct the superfluid effective field theory for theories with boundaries and use it to systematically calculate the BCFT spectrum in a systematic expansion. We verify explicitly many of the predictions from the EFT analysis in concrete examples including the classical conformal scalar field with a |ϕ|6 interaction in three dimensions and the O(2) Wilson-Fisher model near four dimensions in the presence of boundaries. In the appendices we additionally discuss a systematic background field approach towards Ward identities in general boundary and defect conformal field theories, and clarify its relation with Noether’s theorem in perturbative theories.

Chern-Simons-matter theories at large baryon number

We study SU(2) Chern-Simons theories at level k coupled to a scalar on T2 × ℝ at large baryon number. We find a homogeneous but anisotropic ground state configuration for any values of k on the IR fixed-point of those models. This classical analysis is valid as long as we take the baryon number large. As a corollary, by comparing the symmetry breaking pattern at large chemical potential, we find that the theory does not reduce to the singlet sector of the O(4) Wilson-Fisher fixed-point at large-k, as expected from general grounds. This paper will be one primitive step towards quantitative analysis of Chern-Simons-matter dualities using the large charge expansion.

Spontaneously broken boosts in CFTs

Conformal Field Theories (CFTs) have rich dynamics in heavy states. We describe the constraints due to spontaneously broken boost and dilatation symmetries in such states. The spontaneously broken boost symmetries require the existence of new low-lying primaries whose scaling dimension gap, we argue, scales as O(1). We demonstrate these ideas in various states, including fluid, superfluid, mean field theory, and Fermi surface states. We end with some remarks about the large charge limit in 2d and discuss a theory of a single compact boson with an arbitrary conformal anomaly.

On the large charge sector in the critical O(N) model at large N

We study operators in the rank-j totally symmetric representation of O(N) in the critical O(N) model in arbitrary dimension d, in the limit of large N and large charge j with j/N ≡ $$ \hat{j} $$ j ̂ fixed. The scaling dimensions of the operators in this limit may be obtained by a semiclassical saddle point calculation. Using the standard Hubbard-Stratonovich description of the critical O(N) model at large N, we solve the relevant saddle point equation and determine the scaling dimensions as a function of d and $$ \hat{j} $$ j ̂ , finding agreement with all existing results in various limits. In 4 < d < 6, we observe that the scaling dimension of the large charge operators becomes complex above a critical value of the ratio j/N, signaling an instability of the theory in that range of d. Finally, we also derive results for the correlation functions involving two “heavy” and one or two “light” operators. In particular, we determine the form of the “heavy-heavy-light” OPE coefficients as a function of the charges and d.

Observables in inhomogeneous ground states at large global charge

As a sequel to previous work, we extend the study of the ground state configuration of the D = 3, Wilson-Fisher conformal O(4) model. In this work, we prove that for generic ratios of two charge densities, ρ1/ρ2, the ground-state configuration is inhomogeneous and that the inhomogeneity expresses itself towards longer spatial periods. This is the direct extension of the similar statements we previously made for ρ1/ρ2 ≪ 1. We also compute, at fixed set of charges, ρ1, ρ2, the ground state energy and the two-point function(s) associated with this inhomogeneous configuration on the torus. The ground state energy was found to scale (ρ1 + ρ2)3/2, as dictated by dimensional analysis and similarly to the case of the O(2) model. Unlike the case of the O(2) model, the ground also strongly violates cluster decomposition in the large-volume, fixed-density limit, with a two-point function that is negative definite at antipodal points of the torus at leading order at large charge.